N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline

C54H37N — CID 143424170

IUPACN-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline
SMILESCN(c1ccc(-c2ccc3ccc4c(-c5ccc(-c6cccc7c6Cc6ccccc6-7)cc5)ccc5ccc2c3c54)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C54H37N/c1-55(52-17-8-7-14-47(52)35-10-3-2-4-11-35)42-28-22-38(23-29-42)46-31-25-40-26-32-49-45(30-24-39-27-33-50(46)54(40)53(39)49)37-20-18-36(19-21-37)43-15-9-16-48-44-13-6-5-12-41(44)34-51(43)48/h2-33H,34H2,1H3
InChIKeyWHKQIRHVDWZRKV-UHFFFAOYSA-N
MW699.90 g/mol
LogP14.59
Rot. Bonds6

About N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline

N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline (PubChem CID 143424170) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline.

Molecular Properties

Compound NameN-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline
PubChem CID143424170
Molecular FormulaC54H37N
Molecular Weight699.90 g/mol
Exact Mass699.29
IUPAC NameN-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline
SMILESCN(c1ccc(-c2ccc3ccc4c(-c5ccc(-c6cccc7c6Cc6ccccc6-7)cc5)ccc5ccc2c3c54)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C54H37N/c1-55(52-17-8-7-14-47(52)35-10-3-2-4-11-35)42-28-22-38(23-29-42)46-31-25-40-26-32-49-45(30-24-39-27-33-50(46)54(40)53(39)49)37-20-18-36(19-21-37)43-15-9-16-48-44-13-6-5-12-41(44)34-51(43)48/h2-33H,34H2,1H3
InChIKeyWHKQIRHVDWZRKV-UHFFFAOYSA-N
XLogP14.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate
CID 143424103
1-(9,9-dimethylfluoren-2-yl)-6-[4-(9H-fluoren-1-yl)phenyl]pyrene
CID 143920877
1-N,6-N-bis(9H-fluoren-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166866292
ethane;N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-phenyl-9H-fluoren-1-amine
CID 159210073
N-[4-(9H-fluoren-1-yl)phenyl]-4-[4-(N-[4-(9H-fluoren-1-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 157272103
N-(9H-fluoren-1-yl)-N-(4-phenylphenyl)chrysen-1-amine
CID 174308486
19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 123937708
N-methyl-N,2-bis(4-phenylphenyl)aniline;propane
CID 145370298
N-naphthalen-1-yl-N-[4-[1-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]naphthalen-2-yl]phenyl]-9H-fluoren-1-amine
CID 166008466
1-[2-(4-phenylphenyl)phenyl]-9H-fluorene
CID 174460318
4-(9H-fluoren-1-yl)-3-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 134320795
1-N-dibenzofuran-4-yl-6-N-(9H-fluoren-1-yl)-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
CID 166050911

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline?
The IUPAC name of N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline (CID 143424170) is N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline.
What is the SMILES notation for N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline?
The canonical SMILES for N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline is CN(c1ccc(-c2ccc3ccc4c(-c5ccc(-c6cccc7c6Cc6ccccc6-7)cc5)ccc5ccc2c3c54)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline?
The InChIKey is WHKQIRHVDWZRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-55(52-17-8-7-14-47(52)35-10-3-2-4-11-35)42-28-22-38(23-29-42)46-31-25-40-26-32-49-45(30-24-39-27-33-50(46)54(40)53(39)49)37-20-18-36(19-21-37)43-15-9-16-48-44-13-6-5-12-41(44)34-51(43)48/h2-33H,34H2,1H3.
What are the key properties of N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline?
N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline has a molecular weight of 699.90 g/mol, XLogP of 14.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(9H-fluoren-1-yl)phenyl]pyren-1-yl]phenyl]-N-methyl-2-phenylaniline is sourced from PubChem (CID 143424170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).